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Citation: Chen Qingjie, Peng Die, Tao Yuqiang, Cao Fangcheng, Wang Guoping. Application of Diamond Software and Database in Crystal Structure Teaching-Taking Perovskite (CaTiO₃) as An Example[J]. Chemistry, ;2019, 82(11): 1047-1050. shu

Application of Diamond Software and Database in Crystal Structure Teaching-Taking Perovskite (CaTiO₃) as An Example

Chen Qingjie ^1,2, ,
Peng Die ³ ,
Tao Yuqiang ^1,2 ,
Cao Fangcheng ^1,2 ,
Wang Guoping ^1,2

1.
School of Chemistry and Chemical Engineering, University of South China, Hengyang 421001
2.
Hunan Key Laboratory for Design and Application of Actinide Complexes, University of South China, Hengyang 421001
3.
School of Mathematics and Physics, University of South China, Hengyang 421001

Received Date: 30 April 2019
Accepted Date: 26 July 2019

Figures(4)

Crystal structure is the top priority in the course of "Foundation of Materials Science" and it is the basis for learning the later professional knowledge. However, this content is abstract as it require learners to have a strong spatial imagination. The three-dimensional (3D) space arrangement of ions/atoms is difficult to express by means of traditional 2D images. In this paper, the teaching of perovskite (CaTiO₃) structure is taken as an example. The 3D crystal structure model with good operability is established by using Diamond software and network database. This model can clearly and intuitively display the arrangement of atoms in the crystal structure. By changing the sampling mode of the cube and the central atom of the ligand to construct the crystal structure model at different positions, the crystal structure of the perovskite is comprehensively carried out by the coordinate method, the closest packing method and the polyhedron connection method. These 3D crystal structure models help to improve students' interest and efficiency in learning.
- Diamond software,
- Database,
- Crystal Structure Teaching,
- Perovskite
1. [1]
2. [2]
3. [3]
4. [4]
5. [5]
6. [6]
7. [7]
8. [8]
9. [9]
10. [10]
1. [1]
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2. [2]
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3. [3]
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5. [5]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
6. [6]
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7. [7]
  Qilin YU , Yifei XU , Pengjun ZHANG , Shuwei HAO , Chongqiang ZHU , Chunhui YANG . Effect of regulating K⁺/Na⁺ ratio on the structure and optical properties of double perovskite Cs₂NaBiCl₆: Mn²⁺. Chinese Journal of Inorganic Chemistry, 2025, 41(6): 1058-1067. doi: 10.11862/CJIC.20240418
8. [8]
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9. [9]
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10. [10]
  Yan Liu , Yuexiang Zhu , Luhua Lai . Introduction to Blended and Small-Class Teaching in Structural Chemistry: Exploring the Structure and Properties of Crystals. University Chemistry, 2024, 39(3): 1-4. doi: 10.3866/PKU.DXHX202306084
11. [11]
  Dongju Zhang . Exploring the Descriptions and Connotations of Basic Concepts of Teaching Crystal Structures. University Chemistry, 2024, 39(3): 18-22. doi: 10.3866/PKU.DXHX202304003
12. [12]
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13. [13]
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14. [14]
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15. [15]
  Rui Li , Huan Liu , Yinan Jiao , Shengjian Qin , Jie Meng , Jiayu Song , Rongrong Yan , Hang Su , Hengbin Chen , Zixuan Shang , Jinjin Zhao . Emerging Irreversible and Reversible Ion Migrations in Perovskites. Acta Physico-Chimica Sinica, 2024, 40(11): 2311011-0. doi: 10.3866/PKU.WHXB202311011
16. [16]
  Nengmin ZHU , Wenhao ZHU , Xiaoyao YIN , Songzhi ZHENG , Hao LI , Zeyuan WANG , Wenhao WEI , Xuanheng CHEN , Weihai SUN . Preparation of high-performance CsPbBr₃ perovskite solar cells by the aqueous solution solvent method. Chinese Journal of Inorganic Chemistry, 2025, 41(6): 1131-1140. doi: 10.11862/CJIC.20240419
17. [17]
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18. [18]
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19. [19]
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20. [20]
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Application of Diamond Software and Database in Crystal Structure Teaching-Taking Perovskite (CaTiO3) as An Example

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通讯作者: 陈斌, bchen63@163.com

Application of Diamond Software and Database in Crystal Structure Teaching-Taking Perovskite (CaTiO₃) as An Example